Error when reading UPF file during PW calculations

[ahxbcn]

Details

I'm trying to do a planewave calculation using ABACUS 3.9.0 for isolated Nd atom, and I want to consider noncollinear spin-polarized magnetization and SOC effect in the calculation. The SG15_ONCV pseudopoential library does not provide pseudopotential file for Nd. I found the pseudopotential file Nd.PD04.PBE.SOC.UPF downloaded from https://www.pwmat.com/potential-download can be used. However, the calculation crashes with the following output in stdout:

Pseudopotential data do not match.
CHECK IN FILE : OUT.Nd-atom/warning.log

It seems that the problem arises when reading the UPF file. Input files and output files are attatched in the below link.

Nd-PD04-SOC.tar.gz

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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